68051907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 10 6 10 32 14 16 5 7 26 27 6 9 28 29 12 30 31 10 11 33 34 15 35 13 16 19 36 17 37 17 18 38 39 40 41 42 20 21 22 43 23 44 24 45 46 47 48 25 49 25 50 51 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 5 4 6 9 15 35 1 1 12 7 36 19 43 22 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8.0622 8.9282 5.4641 10.6603 10.6603 9.7942 11.5263 7.1962 11.5263 8.0622 6.3301 11.5263 5.4641 4.5981 12.3923 6.3301 4.5981 3.732 12.3923 3.732 2.866 12.3923 2.866 2 2 10.4482 10.0497 9.3957 10.1928 11.7383 12.1369 8.9282 7.5947 6.7976 11.5263 10.9893 5.4641 12.7023 12.9292 12.0823 6.8671 4.0611 12.9292 4.269 2.866 13.0123 12.3923 11.7723 2.866 1.4631 1.4631 -1.75 -0.25 -2.25 0.75 -0.25 -0.75 1.25 -0.25 -0.75 -0.75 -0.75 2.25 -0.25 -1.75 -0.25 -1.75 -0.75 -2.25 2.75 -3.25 -1.75 3.75 -3.75 -2.25 -3.25 1.3326 0.6423 -1.225 -1.225 0.6674 1.3577 0.37 0.2249 0.2249 -1.37 2.56 0.37 -0.7869 0.06 0.2869 -2.06 -0.44 2.44 -3.56 -1.13 3.75 4.37 3.75 -4.37 -1.94 -3.56 8 8 8 8 8 8 8 8 8 8 8 8 3 3 11 11 13 14 18 18 20 21 23 24 14 16 13 16 17 17 20 21 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 449 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C400000000000000001C000001E00100000000C08C19E043E8092C81000A8033577540082802031022008D8A13864980820F2C09591842008609600C8C8071C88C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenyl-3-pyridyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenyl-3-pyridinyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>E</I>,2<I>E</I>)-2-ethylidenehept-5-enyl]-2-(6-phenylpyridin-3-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenylpyridin-3-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenylpyridin-3-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenyl-3-pyridyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N2O/c1-3-5-7-10-18(4-2)16-24-22(25)15-19-13-14-21(23-17-19)20-11-8-6-9-12-20/h3-6,8-9,11-14,17H,7,10,15-16H2,1-2H3,(H,24,25)/b5-3+,18-4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CMSHJKVHIXOJAC-QAABFAOLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.204513457 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CCCC(=CC)CNC(=O)CC1=CN=C(C=C1)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C/CC/C(=C\C)/CNC(=O)CC1=CN=C(C=C1)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.204513457 25 0 0 0 2 2 0 0 1 -1